LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.4320052 5.4320052 5.4320052 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.320052 54.320052 54.320052) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 160280.441589376 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.1 ghost atom cutoff = 5.1 binsize = 2.55, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.1000000000000005 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36733.657 -36733.657 -37036.76 -37036.76 293.15 293.15 160280.44 160280.44 2019.8989 2019.8989 1000 -36403.939 -36403.939 -36709.983 -36709.983 295.99498 295.99498 161043.26 161043.26 962.99453 962.99453 Loop time of 81.6679 on 1 procs for 1000 steps with 8000 atoms Performance: 1.058 ns/day, 22.686 hours/ns, 12.245 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.682 | 80.682 | 80.682 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078176 | 0.078176 | 0.078176 | 0.0 | 0.10 Output | 5.56e-05 | 5.56e-05 | 5.56e-05 | 0.0 | 0.00 Modify | 0.75123 | 0.75123 | 0.75123 | 0.0 | 0.92 Other | | 0.1561 | | | 0.19 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36403.939 -36403.939 -36709.983 -36709.983 295.99498 295.99498 161043.26 161043.26 962.99453 962.99453 2000 -36434.748 -36434.748 -36736.533 -36736.533 291.87531 291.87531 161075.94 161075.94 635.4883 635.4883 Loop time of 78.6766 on 1 procs for 1000 steps with 8000 atoms Performance: 1.098 ns/day, 21.855 hours/ns, 12.710 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.93 | 77.93 | 77.93 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068055 | 0.068055 | 0.068055 | 0.0 | 0.09 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.58739 | 0.58739 | 0.58739 | 0.0 | 0.75 Other | | 0.09086 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010.0 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 28.001250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36352.275 -36352.275 -36694.418 -36694.418 330.90753 330.90753 161268.17 161268.17 190.39947 190.39947 3000 -36335.535 -36335.535 -36688.974 -36688.974 341.83298 341.83298 161281.1 161281.1 -39.567033 -39.567033 Loop time of 77.5001 on 1 procs for 1000 steps with 8000 atoms Performance: 1.115 ns/day, 21.528 hours/ns, 12.903 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.592 | 76.592 | 76.592 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089052 | 0.089052 | 0.089052 | 0.0 | 0.11 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.76823 | 0.76823 | 0.76823 | 0.0 | 0.99 Other | | 0.05119 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.000750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36335.535 -36335.535 -36688.974 -36688.974 341.83298 341.83298 161281.1 161281.1 -39.567033 -39.567033 4000 -36343.034 -36343.034 -36688.121 -36688.121 333.75501 333.75501 161341.49 161341.49 -397.51658 -397.51658 Loop time of 76.9368 on 1 procs for 1000 steps with 8000 atoms Performance: 1.123 ns/day, 21.371 hours/ns, 12.998 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.164 | 76.164 | 76.164 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09894 | 0.09894 | 0.09894 | 0.0 | 0.13 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.60294 | 0.60294 | 0.60294 | 0.0 | 0.78 Other | | 0.07053 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.000750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36343.034 -36343.034 -36688.121 -36688.121 333.75501 333.75501 161341.49 161341.49 -397.51658 -397.51658 5000 -36343.047 -36343.047 -36685.316 -36685.316 331.02924 331.02924 161253.23 161253.23 336.49084 336.49084 Loop time of 76.397 on 1 procs for 1000 steps with 8000 atoms Performance: 1.131 ns/day, 21.221 hours/ns, 13.090 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.479 | 75.479 | 75.479 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16076 | 0.16076 | 0.16076 | 0.0 | 0.21 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.70529 | 0.70529 | 0.70529 | 0.0 | 0.92 Other | | 0.05225 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.000750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.741957420298, Press = -204.585655053581 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36343.047 -36343.047 -36685.316 -36685.316 331.02924 331.02924 161253.23 161253.23 336.49084 336.49084 6000 -36338.565 -36338.565 -36683.156 -36683.156 333.2759 333.2759 161435.18 161435.18 -704.72345 -704.72345 Loop time of 76.581 on 1 procs for 1000 steps with 8000 atoms Performance: 1.128 ns/day, 21.273 hours/ns, 13.058 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.785 | 75.785 | 75.785 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058273 | 0.058273 | 0.058273 | 0.0 | 0.08 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.6857 | 0.6857 | 0.6857 | 0.0 | 0.90 Other | | 0.05165 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.000500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.652232132524, Press = -16.5304454339046 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36338.565 -36338.565 -36683.156 -36683.156 333.2759 333.2759 161435.18 161435.18 -704.72345 -704.72345 7000 -36346.993 -36346.993 -36679.801 -36679.801 321.87972 321.87972 161303.65 161303.65 -227.91903 -227.91903 Loop time of 76.3086 on 1 procs for 1000 steps with 8000 atoms Performance: 1.132 ns/day, 21.197 hours/ns, 13.105 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.434 | 75.434 | 75.434 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088892 | 0.088892 | 0.088892 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.73327 | 0.73327 | 0.73327 | 0.0 | 0.96 Other | | 0.05255 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008.0 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 28.001000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.136930652214, Press = 14.6181627715384 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36346.993 -36346.993 -36679.801 -36679.801 321.87972 321.87972 161303.65 161303.65 -227.91903 -227.91903 8000 -36337.138 -36337.138 -36686.484 -36686.484 337.87424 337.87424 161194.82 161194.82 629.42784 629.42784 Loop time of 71.867 on 1 procs for 1000 steps with 8000 atoms Performance: 1.202 ns/day, 19.963 hours/ns, 13.915 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.064 | 71.064 | 71.064 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038352 | 0.038352 | 0.038352 | 0.0 | 0.05 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.69364 | 0.69364 | 0.69364 | 0.0 | 0.97 Other | | 0.07063 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012.0 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 28.001500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.148756148161, Press = -7.83646541311617 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36337.138 -36337.138 -36686.484 -36686.484 337.87424 337.87424 161194.82 161194.82 629.42784 629.42784 9000 -36347.213 -36347.213 -36688.994 -36688.994 330.55837 330.55837 161432.51 161432.51 -913.08008 -913.08008 Loop time of 70.2998 on 1 procs for 1000 steps with 8000 atoms Performance: 1.229 ns/day, 19.528 hours/ns, 14.225 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.552 | 69.552 | 69.552 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072924 | 0.072924 | 0.072924 | 0.0 | 0.10 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.62412 | 0.62412 | 0.62412 | 0.0 | 0.89 Other | | 0.05038 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.000750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.112814899518, Press = -3.00519568305135 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36347.213 -36347.213 -36688.994 -36688.994 330.55837 330.55837 161432.51 161432.51 -913.08008 -913.08008 10000 -36339.702 -36339.702 -36681.898 -36681.898 330.95946 330.95946 161255.57 161255.57 292.79941 292.79941 Loop time of 65.9201 on 1 procs for 1000 steps with 8000 atoms Performance: 1.311 ns/day, 18.311 hours/ns, 15.170 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.234 | 65.234 | 65.234 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0583 | 0.0583 | 0.0583 | 0.0 | 0.09 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.53555 | 0.53555 | 0.53555 | 0.0 | 0.81 Other | | 0.09199 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224008.0 ave 224008 max 224008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224008 Ave neighs/atom = 28.001000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129345322375, Press = 0.864032922092074 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36339.702 -36339.702 -36681.898 -36681.898 330.95946 330.95946 161255.57 161255.57 292.79941 292.79941 11000 -36341.142 -36341.142 -36686.652 -36686.652 334.16512 334.16512 161302.67 161302.67 66.035705 66.035705 Loop time of 67.0369 on 1 procs for 1000 steps with 8000 atoms Performance: 1.289 ns/day, 18.621 hours/ns, 14.917 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.328 | 66.328 | 66.328 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078873 | 0.078873 | 0.078873 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.57724 | 0.57724 | 0.57724 | 0.0 | 0.86 Other | | 0.05286 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.175558904712, Press = -5.21745099051849 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36341.142 -36341.142 -36686.652 -36686.652 334.16512 334.16512 161302.67 161302.67 66.035705 66.035705 12000 -36340.387 -36340.387 -36688.31 -36688.31 336.49883 336.49883 161388.21 161388.21 -530.20124 -530.20124 Loop time of 64.4591 on 1 procs for 1000 steps with 8000 atoms Performance: 1.340 ns/day, 17.905 hours/ns, 15.514 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.581 | 63.581 | 63.581 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13893 | 0.13893 | 0.13893 | 0.0 | 0.22 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.68193 | 0.68193 | 0.68193 | 0.0 | 1.06 Other | | 0.05668 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010.0 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 28.001250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411227881072, Press = -0.285842817742282 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36340.387 -36340.387 -36688.31 -36688.31 336.49883 336.49883 161388.21 161388.21 -530.20124 -530.20124 13000 -36341.805 -36341.805 -36681.674 -36681.674 328.70905 328.70905 161113.62 161113.62 1172.907 1172.907 Loop time of 65.1812 on 1 procs for 1000 steps with 8000 atoms Performance: 1.326 ns/day, 18.106 hours/ns, 15.342 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.468 | 64.468 | 64.468 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099561 | 0.099561 | 0.099561 | 0.0 | 0.15 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.54466 | 0.54466 | 0.54466 | 0.0 | 0.84 Other | | 0.06849 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.335691553139, Press = 1.39300736463567 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36341.805 -36341.805 -36681.674 -36681.674 328.70905 328.70905 161113.62 161113.62 1172.907 1172.907 14000 -36345.115 -36345.115 -36689.376 -36689.376 332.95661 332.95661 161328.26 161328.26 -104.74536 -104.74536 Loop time of 61.2438 on 1 procs for 1000 steps with 8000 atoms Performance: 1.411 ns/day, 17.012 hours/ns, 16.328 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.661 | 60.661 | 60.661 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037952 | 0.037952 | 0.037952 | 0.0 | 0.06 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.51256 | 0.51256 | 0.51256 | 0.0 | 0.84 Other | | 0.03253 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.000750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.384655560888, Press = -4.80358433343041 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36345.115 -36345.115 -36689.376 -36689.376 332.95661 332.95661 161328.26 161328.26 -104.74536 -104.74536 15000 -36340.602 -36340.602 -36682.076 -36682.076 330.26018 330.26018 161362 161362 -454.63066 -454.63066 Loop time of 54.595 on 1 procs for 1000 steps with 8000 atoms Performance: 1.583 ns/day, 15.165 hours/ns, 18.317 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.916 | 53.916 | 53.916 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098718 | 0.098718 | 0.098718 | 0.0 | 0.18 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.5497 | 0.5497 | 0.5497 | 0.0 | 1.01 Other | | 0.0306 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.000750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.290534747456, Press = 0.433109177178313 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36340.602 -36340.602 -36682.076 -36682.076 330.26018 330.26018 161362 161362 -454.63066 -454.63066 16000 -36352.664 -36352.664 -36690.231 -36690.231 326.48309 326.48309 161233.6 161233.6 165.98771 165.98771 Loop time of 49.3245 on 1 procs for 1000 steps with 8000 atoms Performance: 1.752 ns/day, 13.701 hours/ns, 20.274 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.756 | 48.756 | 48.756 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059911 | 0.059911 | 0.059911 | 0.0 | 0.12 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.45782 | 0.45782 | 0.45782 | 0.0 | 0.93 Other | | 0.05067 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012.0 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 28.001500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.130820198354, Press = -1.1769603105158 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36352.664 -36352.664 -36690.231 -36690.231 326.48309 326.48309 161233.6 161233.6 165.98771 165.98771 17000 -36341.184 -36341.184 -36682.014 -36682.014 329.63834 329.63834 161403.08 161403.08 -717.35997 -717.35997 Loop time of 43.5679 on 1 procs for 1000 steps with 8000 atoms Performance: 1.983 ns/day, 12.102 hours/ns, 22.953 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.062 | 43.062 | 43.062 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076404 | 0.076404 | 0.076404 | 0.0 | 0.18 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.39907 | 0.39907 | 0.39907 | 0.0 | 0.92 Other | | 0.03058 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12310214168, Press = -1.22281111737092 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36341.184 -36341.184 -36682.014 -36682.014 329.63834 329.63834 161403.08 161403.08 -717.35997 -717.35997 18000 -36337.805 -36337.805 -36679.385 -36679.385 330.36367 330.36367 161251.1 161251.1 393.61551 393.61551 Loop time of 43.3323 on 1 procs for 1000 steps with 8000 atoms Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.763 | 42.763 | 42.763 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039092 | 0.039092 | 0.039092 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.47991 | 0.47991 | 0.47991 | 0.0 | 1.11 Other | | 0.05061 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012.0 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 28.001500 Neighbor list builds = 0ilds = 0 Dangerous builds = 0 flag: Temp = 253.227170670952, Press = -0.620317359174562 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36504.221 -36504.221 -36764.533 -36764.533 251.76359 251.76359 161026.78 161026.78 158.22985 158.22985 19000 -36512.152 -36512.152 -36775.543 -36775.543 254.7414 254.7414 161098.99 161098.99 -181.91962 -181.91962 Loop time of 38.9172 on 1 procs for 1000 steps with 8000 atoms Performance: 2.220 ns/day, 10.810 hours/ns, 25.696 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.47 | 38.47 | 38.47 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03742 | 0.03742 | 0.03742 | 0.0 | 0.10 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.37889 | 0.37889 | 0.37889 | 0.0 | 0.97 Other | | 0.03098 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.233631260903, Press = 0.451259823654758 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36512.152 -36512.152 -36775.543 -36775.543 254.7414 254.7414 161098.99 161098.99 -181.91962 -181.91962 20000 -36513.706 -36513.706 -36777.68 -36777.68 255.30553 255.30553 160988.02 160988.02 331.49557 331.49557 Loop time of 37.9088 on 1 procs for 1000 steps with 8000 atoms Performance: 2.279 ns/day, 10.530 hours/ns, 26.379 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.508 | 37.508 | 37.508 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037372 | 0.037372 | 0.037372 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.33279 | 0.33279 | 0.33279 | 0.0 | 0.88 Other | | 0.03067 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.217828709835, Press = -1.43192436964588 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36513.706 -36513.706 -36777.68 -36777.68 255.30553 255.30553 160988.02 160988.02 331.49557 331.49557 21000 -36507.927 -36507.927 -36767.128 -36767.128 250.68985 250.68985 161131.27 161131.27 -456.661 -456.661 Loop time of 36.0733 on 1 procs for 1000 steps with 8000 atoms Performance: 2.395 ns/day, 10.020 hours/ns, 27.721 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.677 | 35.677 | 35.677 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0374 | 0.0374 | 0.0374 | 0.0 | 0.10 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.32869 | 0.32869 | 0.32869 | 0.0 | 0.91 Other | | 0.03047 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.126618497201, Press = 0.546247168552941 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36507.927 -36507.927 -36767.128 -36767.128 250.68985 250.68985 161131.27 161131.27 -456.661 -456.661 22000 -36516.068 -36516.068 -36773.081 -36773.081 248.57363 248.57363 161005.65 161005.65 364.50962 364.50962 Loop time of 36.1726 on 1 procs for 1000 steps with 8000 atoms Performance: 2.389 ns/day, 10.048 hours/ns, 27.645 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.732 | 35.732 | 35.732 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057407 | 0.057407 | 0.057407 | 0.0 | 0.16 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.33216 | 0.33216 | 0.33216 | 0.0 | 0.92 Other | | 0.05058 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.000500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106150996748, Press = -1.21855532667449 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36516.068 -36516.068 -36773.081 -36773.081 248.57363 248.57363 161005.65 161005.65 364.50962 364.50962 23000 -36511.068 -36511.068 -36777.254 -36777.254 257.44503 257.44503 161097.96 161097.96 -244.8185 -244.8185 Loop time of 32.1214 on 1 procs for 1000 steps with 8000 atoms Performance: 2.690 ns/day, 8.923 hours/ns, 31.132 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.752 | 31.752 | 31.752 | 0.0 | 98.85 Neigh | 0 | 0 0.00 Comm | 0.038047 | 0.038047 | 0.038047 | 0.0 | 0.12 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.31302 | 0.31302 | 0.31302 | 0.0 | 0.96 Other | | 0.02997 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.149510726944, Press = 0.681748573256917 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36418.085 -36418.085 -36722.294 -36722.294 294.2189 294.2189 161129.14 161129.14 344.3541 344.3541 24000 -36427.208 -36427.208 -36725.78 -36725.78 288.76803 288.76803 161135.88 161135.88 130.12456 130.12456 Loop time of 31.1322 on 1 procs for 1000 steps with 8000 atoms Performance: 2.775 ns/day, 8.648 hours/ns, 32.121 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.769 | 30.769 | 30.769 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035501 | 0.035501 | 0.035501 | 0.0 | 0.11 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.29811 | 0.29811 | 0.29811 | 0.0 | 0.96 Other | | 0.02907 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224010.0 ave 224010 max 224010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224010 Ave neighs/atom = 28.001250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20807746844, Press = 0.445746354107951 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36427.208 -36427.208 -36725.78 -36725.78 288.76803 288.76803 161135.88 161135.88 130.12456 130.12456 25000 -36424.75 -36424.75 -36725.261 -36725.261 290.64332 290.64332 161109.13 161109.13 334.8962 334.8962 Loop time of 30.3149 on 1 procs for 1000 steps with 8000 atoms Performance: 2.850 ns/day, 8.421 hours/ns, 32.987 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.957 | 29.957 | 29.957 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034952 | 0.034952 | 0.034952 | 0.0 | 0.12 Output | 5.64e-05 | 5.64e-05 | 5.64e-05 | 0.0 | 0.00 Modify | 0.29411 | 0.29411 | 0.29411 | 0.0 | 0.97 Other | | 0.02869 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.000500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.242234284441, Press = 0.38752673874901 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36424.75 -36424.75 -36725.261 -36725.261 290.64332 290.64332 161109.13 161109.13 334.8962 334.8962 26000 -36427.742 -36427.742 -36727.08 -36727.08 289.5091 289.5091 161143.53 161143.53 242.05745 242.05745 Loop time of 30.4564 on 1 procs for 1000 steps with 8000 atoms Performance: 2.837 ns/day, 8.460 hours/ns, 32.834 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.098 | 30.098 | 30.098 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03517 | 0.03517 | 0.03517 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.29429 | 0.29429 | 0.29429 | 0.0 | 0.97 Other | | 0.02864 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224012.0 ave 224012 max 224012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224012 Ave neighs/atom = 28.001500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.187570529054, Press = 0.679206071724427 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36427.742 -36427.742 -36727.08 -36727.08 289.5091 289.5091 161143.53 161143.53 242.05745 242.05745 27000 -36427.749 -36427.749 -36734.26 -36734.26 296.44546 296.44546 161131.37 161131.37 252.48241 252.48241 Loop time of 31.2833 on 1 procs for 1000 steps with 8000 atoms Performance: 2.762 ns/day, 8.690 hours/ns, 31.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.919 | 30.919 | 30.919 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035486 | 0.035486 | 0.035486 | 0.0 | 0.11 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.29961 | 0.29961 | 0.29961 | 0.0 | 0.96 Other | | 0.02925 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224004.0 ave 224004 max 224004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224004 Ave neighs/atom = 28.000500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.169214868705, Press = 1.08651579252237 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36427.749 -36427.749 -36734.26 -36734.26 296.44546 296.44546 161131.37 161131.37 252.48241 252.48241 28000 -36417.987 -36417.987 -36725.594 -36725.594 297.50648 297.50648 161192.77 161192.77 29.608099 29.608099 Loop time of 30.691 on 1 procs for 1000 steps with 8000 atoms Performance: 2.815 ns/day, 8.525 hours/ns, 32.583 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.331 | 30.331 | 30.331 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034893 | 0.034893 | 0.034893 | 0.0 | 0.11 Output | 4.07e-05 | 4.07e-05 | 4.07e-05 | 0.0 | 0.00 Modify | 0.29601 | 0.29601 | 0.29601 | 0.0 | 0.96 Other | | 0.02876 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.180971966042, Press = 1.43793446494381 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36417.987 -36417.987 -36725.594 -36725.594 297.50648 297.50648 161192.77 161192.77 29.608099 29.608099 29000 -36426.659 -36426.659 -36728.776 -36728.776 292.19652 292.19652 161215.87 161215.87 -160.95763 -160.95763 Loop time of 30.8665 on 1 procs for 1000 steps with 8000 atoms Performance: 2.799 ns/day, 8.574 hours/ns, 32.398 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.506 | 30.506 | 30.506 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035026 | 0.035026 | 0.035026 | 0.0 | 0.11 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.29643 | 0.29643 | 0.29643 | 0.0 | 0.96 Other | | 0.02882 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.238959468936, Press = 1.02285138885222 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36426.659 -36426.659 -36728.776 -36728.776 292.19652 292.19652 161215.87 161215.87 -160.95763 -160.95763 30000 -36422.415 -36422.415 -36729.667 -36729.667 297.1636 297.1636 161260.8 161260.8 -421.41918 -421.41918 Loop time of 30.3012 on 1 procs for 1000 steps with 8000 atoms Performance: 2.851 ns/day, 8.417 hours/ns, 33.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.943 | 29.943 | 29.943 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034839 | 0.034839 | 0.034839 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.29429 | 0.29429 | 0.29429 | 0.0 | 0.97 Other | | 0.02856 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251535671272, Press = 0.742992194081811 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36422.415 -36422.415 -36729.667 -36729.667 297.1636 297.1636 161260.8 161260.8 -421.41918 -421.41918 31000 -36425.817 -36425.817 -36727.68 -36727.68 291.95038 291.95038 161229.72 161229.72 -297.61549 -297.61549 Loop time of 30.9571 on 1 procs for 1000 steps with 8000 atoms Performance: 2.791 ns/day, 8.599 hours/ns, 32.303 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.593 | 30.593 | 30.593 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035168 | 0.035168 | 0.035168 | 0.0 | 0.11 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.2982 | 0.2982 | 0.2982 | 0.0 | 0.96 Other | | 0.03116 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201246007776, Press = 0.470420634444267 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36425.817 -36425.817 -36727.68 -36727.68 291.95038 291.95038 161229.72 161229.72 -297.61549 -297.61549 32000 -36432.91 -36432.91 -36732.797 -36732.797 290.03942 290.03942 161256.54 161256.54 -434.6465 -434.6465 Loop time of 30.339 on 1 procs for 1000 steps with 8000 atoms Performance: 2.848 ns/day, 8.427 hours/ns, 32.961 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.982 | 29.982 | 29.982 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035091 | 0.035091 | 0.035091 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.29359 | 0.29359 | 0.29359 | 0.0 | 0.97 Other | | 0.02837 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224006.0 ave 224006 max 224006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224006 Ave neighs/atom = 28.000750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188080838932, Press = 0.405153335200827 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36432.91 -36432.91 -36732.797 -36732.797 290.03942 290.03942 161256.54 161256.54 -434.6465 -434.6465 33000 -36427.363 -36427.363 -36734.117 -36734.117 296.6808 296.6808 161290.11 161290.11 -688.54058 -688.54058 Loop time of 30.8761 on 1 procs for 1000 steps with 8000 atoms Performance: 2.798 ns/day, 8.577 hours/ns, 32.387 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.514 | 30.514 | 30.514 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035938 | 0.035938 | 0.035938 | 0.0 | 0.12 Output | 4.34e-05 | 4.34e-05 | 4.34e-05 | 0.0 | 0.00 Modify | 0.29741 | 0.29741 | 0.29741 | 0.0 | 0.96 Other | | 0.02892 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122919189763, Press = 0.266980478390201 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36427.363 -36427.363 -36734.117 -36734.117 296.6808 296.6808 161290.11 161290.11 -688.54058 -688.54058 34000 -36428.834 -36428.834 -36727.208 -36727.208 288.5768 288.5768 161319.85 161319.85 -924.01351 -924.01351 Loop time of 30.3295 on 1 procs for 1000 steps with 8000 atoms Performance: 2.849 ns/day, 8.425 hours/ns, 32.971 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.971 | 29.971 | 29.971 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034929 | 0.034929 | 0.034929 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.29472 | 0.29472 | 0.29472 | 0.0 | 0.97 Other | | 0.02867 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.116008502142, Press = 0.204420438439038 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36428.834 -36428.834 -36727.208 -36727.208 288.5768 288.5768 161319.85 161319.85 -924.01351 -924.01351 35000 -36427.937 -36427.937 -36729.602 -36729.602 291.75863 291.75863 161290.3 161290.3 -805.87941 -805.87941 Loop time of 30.5964 on 1 procs for 1000 steps with 8000 atoms Performance: 2.824 ns/day, 8.499 hours/ns, 32.684 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.238 | 30.238 | 30.238 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034964 | 0.034964 | 0.034964 | 0.0 | 0.11 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.29506 | 0.29506 | 0.29506 | 0.0 | 0.96 Other | | 0.02853 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 161179.255319711 LAMMPS calculation completed